Atom column quant with set_elements_info
This change should assign the number of atoms in each column using the statistical_quant function. Currently it works fine for homogeneous structures. To deal with Atom Position with more than one element I guess a list of fractional z coordinates and/or bond lengths will be required.
I have left in the old design in which an Atom Lattice is created and displayed along with the Gaussian-fitted histogram because I feel it makes the quantification very clear to the user. Thoughts on this @TomSlater?
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Assign each Atom Positionwith theset_element_infomethod. -
Generalise for max_atom_nums>model.n_components. -
Change imageparam to optional. - Add tests to verify:
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correct number of atoms assigned. -
correct fractional z coordinate is assigned.
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Minor fixes in statistical_quantandget_statistical_quant_criteria. -
z_orderingfor control of how the atomic model is created duringstatistical_quant. In future, this should be its own function. Then, the users can flip betweenz_orderingon the fly. -
Some nice visualisations with ASE in the docstring and for the documentation walkthrough.
Edited by Eoghan O'Connell